2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid

C32H37F2NO6 — CID 10008181

About 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid

2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid (PubChem CID 10008181) has the molecular formula C32H37F2NO6 and a molecular weight of 569.65 g/mol. Its IUPAC name is 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid
• PubChem CID: 10008181
• Molecular Formula: C32H37F2NO6
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.26
• IUPAC Name: 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid
• SMILES: CCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(CCOc2ccccc2C(=O)O)cc1OC
• InChI: InChI=1S/C32H37F2NO6/c1-3-4-5-6-9-17-35(21-24-13-14-25(33)20-27(24)34)31(36)22-41-29-15-12-23(19-30(29)39-2)16-18-40-28-11-8-7-10-26(28)32(37)38/h7-8,10-15,19-20H,3-6,9,16-18,21-22H2,1-2H3,(H,37,38)
• InChIKey: LQSIRDWBCRAUES-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid (CID 10008181) is 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid is CCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(CCOc2ccccc2C(=O)O)cc1OC.

What is the InChIKey of 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid?

The InChIKey is LQSIRDWBCRAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO6/c1-3-4-5-6-9-17-35(21-24-13-14-25(33)20-27(24)34)31(36)22-41-29-15-12-23(19-30(29)39-2)16-18-40-28-11-8-7-10-26(28)32(37)38/h7-8,10-15,19-20H,3-6,9,16-18,21-22H2,1-2H3,(H,37,38).

What are the key properties of 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid?

2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid has a molecular weight of 569.65 g/mol, XLogP of 6.67, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid is sourced from PubChem (CID 10008181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).